Basic information
- CAS
50508-22-0- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2cccc(C#N)c2)c(Cl)c1.CCS(=O)(=O)O- InChIKey
ZSPHUZOOAAUCAL-UHFFFAOYSA-N- Molecular formula
- C21H25ClN6O4S
- Average molar mass
- 493 g/mol
- Monoisotopic mass
- 492.1346522
Names & identifiers
- Preferred name
- 3-[[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzonitrile
- IUPAC
- 3-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzonitrile;ethanesulfonic acid
Names & synonyms
50508-22-0NSC143007DTXSID00964734NSC-1430073-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzonitrileDS-004692Ethanesulfonic acid--3-{[2-chloro-4-(4,6-diimino-2,2-dimethyl-1,3,5-triazinan-1-yl)phenoxy]methyl}benzonitrile (1/1)
Database identifiers
- CAS
50508-22-0- PubChem CID
- 285685
- DTXSID
DTXSID00964734
Properties
Computed structural properties
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 759
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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